Influence of ZrF4 additive on the local structures and thermophysical properties of molten NaF-BeF2

Compositional transferability of deep potential in molten LiF–BeF2 and LaF3 mixtures: prediction of density, viscosity, and local structure

“…S3 (ESI†) plots the comparisons of RDFs among different LaF 3 concentrations at the same temperature, where all the g ( r ) curves quickly converge to unity with a cutoff distance of 7 Å, indicating that these simulation cells are large enough to accommodate a system that shows intermediate range Coulomb interactions. 59 The RDFs and integral curves of Be–F, Li–F, F–F, and Li–Li show minor changes with LaF 3 concentration, while the short-range interaction of La–F and Be–Be are evidently different, from which it can be inferred that the density and potential energy (in Fig. 5) are mainly influenced by La–F and Be–Be interactions.…”